(2S)-2-amino-N-[5-[2-[2-[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide

C14H22N8O2S3 — CID 74982444

IUPAC(2S)-2-amino-N-[5-[2-[2-[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESC[C@H](N)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](C)N)s2)s1
InChIInChI=1S/C14H22N8O2S3/c1-7(15)11(23)17-13-21-19-9(26-13)3-5-25-6-4-10-20-22-14(27-10)18-12(24)8(2)16/h7-8H,3-6,15-16H2,1-2H3,(H,17,21,23)(H,18,22,24)/t7-,8-/m0/s1
InChIKeyOKYHHQRQPSRPGY-YUMQZZPRSA-N
MW430.59 g/mol
LogP0.48
Rot. Bonds10

About (2S)-2-amino-N-[5-[2-[2-[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide

(2S)-2-amino-N-[5-[2-[2-[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 74982444) has the molecular formula C14H22N8O2S3 and a molecular weight of 430.59 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-[2-[2-[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-[2-[2-[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID74982444
Molecular FormulaC14H22N8O2S3
Molecular Weight430.59 g/mol
Exact Mass430.10
IUPAC Name(2S)-2-amino-N-[5-[2-[2-[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESC[C@H](N)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](C)N)s2)s1
InChIInChI=1S/C14H22N8O2S3/c1-7(15)11(23)17-13-21-19-9(26-13)3-5-25-6-4-10-20-22-14(27-10)18-12(24)8(2)16/h7-8H,3-6,15-16H2,1-2H3,(H,17,21,23)(H,18,22,24)/t7-,8-/m0/s1
InChIKeyOKYHHQRQPSRPGY-YUMQZZPRSA-N
XLogP0.48
TPSA161.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[5-[2-[2-[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-[2-[2-[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[5-[2-[2-[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 74982444) is (2S)-2-amino-N-[5-[2-[2-[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[5-[2-[2-[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[5-[2-[2-[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide is C[C@H](N)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@H](C)N)s2)s1.
What is the InChIKey of (2S)-2-amino-N-[5-[2-[2-[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is OKYHHQRQPSRPGY-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H22N8O2S3/c1-7(15)11(23)17-13-21-19-9(26-13)3-5-25-6-4-10-20-22-14(27-10)18-12(24)8(2)16/h7-8H,3-6,15-16H2,1-2H3,(H,17,21,23)(H,18,22,24)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-amino-N-[5-[2-[2-[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?
(2S)-2-amino-N-[5-[2-[2-[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 430.59 g/mol, XLogP of 0.48, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[5-[2-[2-[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 74982444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).